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Asimilobine

PubChem CID: 160875

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Compound Synonyms Asimilobine, 6871-21-2, R-(-)-asimilobine, (-)-ASIMILOBINE, (R)-Asimilobine, Q4H26TGS8S, CHEMBL469423, CHEBI:70637, (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol, Asimilobine Hydrochloride, 4H-Dibenzo(de,g)quinolin-2-ol, 5,6,6a,7-tetrahydro-1-methoxy-, (R)-, DTXSID101045654, (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-2-ol, (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-2-ol, (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol, (R)-5,6,6a,7-tetrahydro-1-methoxy-4H-Dibenzo-quinolin-2-ol Hydrochloride, , 62152-98-1, Asimilobine, (-)-, UNII-Q4H26TGS8S, GTPL13235, DTXSID00988410, DTXCID401527576, HY-N7512, (R)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol, BDBM50241809, 6abeta-Noraporphin-2-ol, 1-methoxy-, AKOS040760279, FS-8822, DA-71065, CS-0131117, Q27138970, (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol, [1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol (6aR)], (6AR)-5,6,6A,7-TETRAHYDRO-1-METHOXY-4H-DIBENZO(DE,G)QUINOLIN-2-OL, 4H-DIBENZO(DE,G)QUINOLIN-2-OL, 5,6,6A,7-TETRAHYDRO-1-METHOXY-, (6AR)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 41.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CCCC2C31
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COccO)cccc6-cccccc6C[C@H]%10NCC%14
Heavy Atom Count 20.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 361.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a., O42275, P22303, P81908
Iupac Name (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C17H17NO2
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cccc-2c31
Prediction Swissadme 1.0
Inchi Key NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2941176470588235
Logs -1.521
Rotatable Bond Count 1.0
Logd 2.428
Synonyms (-)-asimilobine, asimilobine
Esol Class Soluble
Functional Groups CNC, cO, cOC
Compound Name Asimilobine
Prediction Hob Swissadme 1.0
Exact Mass 267.126
Formal Charge 0.0
Monoisotopic Mass 267.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 267.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5386336000000003
Inchi InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1
Smiles COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids